[2-(3-butylphenyl)-5-(2-dodec-3-ynylphenyl)-3-henicos-1-ynyl-4-octylpyrrol-1-ium-1-ylidene]azanide

C61H94N2 — CID 87821827

IUPAC[2-(3-butylphenyl)-5-(2-dodec-3-ynylphenyl)-3-henicos-1-ynyl-4-octylpyrrol-1-ium-1-ylidene]azanide
SMILESCCCCCCCCC#CCCc1ccccc1C1=C(CCCCCCCC)C(C#CCCCCCCCCCCCCCCCCCCC)=C(c2cccc(CCCC)c2)[N+]1=[N-]
InChIInChI=1S/C61H94N2/c1-5-9-13-16-19-21-23-24-25-26-27-28-29-30-31-33-35-38-40-51-58-59(52-41-37-18-15-11-7-3)61(63(62)60(58)56-49-44-46-54(53-56)45-12-8-4)57-50-43-42-48-55(57)47-39-36-34-32-22-20-17-14-10-6-2/h42-44,46,48-50,53H,5-33,35,37-39,41,45,47,52H2,1-4H3
InChIKeyYGZFXTSJWTYGLX-UHFFFAOYSA-N
MW855.44 g/mol
LogP19.68
Rot. Bonds37

About [2-(3-butylphenyl)-5-(2-dodec-3-ynylphenyl)-3-henicos-1-ynyl-4-octylpyrrol-1-ium-1-ylidene]azanide

[2-(3-butylphenyl)-5-(2-dodec-3-ynylphenyl)-3-henicos-1-ynyl-4-octylpyrrol-1-ium-1-ylidene]azanide (PubChem CID 87821827) has the molecular formula C61H94N2 and a molecular weight of 855.44 g/mol. Its IUPAC name is [2-(3-butylphenyl)-5-(2-dodec-3-ynylphenyl)-3-henicos-1-ynyl-4-octylpyrrol-1-ium-1-ylidene]azanide.

Molecular Properties

Compound Name[2-(3-butylphenyl)-5-(2-dodec-3-ynylphenyl)-3-henicos-1-ynyl-4-octylpyrrol-1-ium-1-ylidene]azanide
PubChem CID87821827
Molecular FormulaC61H94N2
Molecular Weight855.44 g/mol
Exact Mass854.74
IUPAC Name[2-(3-butylphenyl)-5-(2-dodec-3-ynylphenyl)-3-henicos-1-ynyl-4-octylpyrrol-1-ium-1-ylidene]azanide
SMILESCCCCCCCCC#CCCc1ccccc1C1=C(CCCCCCCC)C(C#CCCCCCCCCCCCCCCCCCCC)=C(c2cccc(CCCC)c2)[N+]1=[N-]
InChIInChI=1S/C61H94N2/c1-5-9-13-16-19-21-23-24-25-26-27-28-29-30-31-33-35-38-40-51-58-59(52-41-37-18-15-11-7-3)61(63(62)60(58)56-49-44-46-54(53-56)45-12-8-4)57-50-43-42-48-55(57)47-39-36-34-32-22-20-17-14-10-6-2/h42-44,46,48-50,53H,5-33,35,37-39,41,45,47,52H2,1-4H3
InChIKeyYGZFXTSJWTYGLX-UHFFFAOYSA-N
XLogP19.68
TPSA25.31 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds37
Heavy Atoms63
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500855.44
LogP ≤ 519.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

[4-butyl-2-(3-butylphenyl)-5-(2-hept-3-ynylphenyl)-3-octadec-1-ynylpyrrol-1-ium-1-ylidene]azanide;ethane;palladium(2+)
CID 87818544
[3-butyl-2-(2-hexacos-3-ynylphenyl)-4-hexyl-5-(3-hexylphenyl)pyrrol-1-ium-1-ylidene]azanide
CID 87822717
[3,4-dibutyl-2-(3-butylphenyl)-5-(2-octacos-3-ynylphenyl)pyrrol-1-ium-1-ylidene]azanide
CID 87818357
[2,5-bis(3-butylphenyl)-3-henicos-1-ynyl-4-hexylpyrrol-1-ium-1-ylidene]azanide
CID 87820908
[3,4-dibutyl-2,5-bis(3-hexylphenyl)pyrrol-1-ium-1-ylidene]azanide;[3,4-dihexyl-2,5-bis(2-tridec-3-ynylphenyl)pyrrol-1-ium-1-ylidene]azanide;bis(hexacosane);nickel(2+);palladium
CID 173204464
[2-(3-butylphenyl)-4-icos-1-ynyl-3-octyl-5-(3-pentylphenyl)pyrrol-1-ium-1-ylidene]azanide;ethyl(methyl)azanide;nickel(2+)
CID 87818241
[2,5-bis(3-butylphenyl)-3-pentacos-1-ynyl-4-pentylpyrrol-1-ium-1-ylidene]azanide;palladium;bis(propan-1-ol)
CID 87822923
[3,4-dihexyl-2,5-bis(2-tridec-3-ynylphenyl)pyrrol-1-ium-1-ylidene]azanide
CID 87821341
[5-(3-butylphenyl)-2-(2-octacos-3-ynylphenyl)-3-octylpyrrol-1-ium-1-ylidene]azanide
CID 87819463
[2,5-bis(3-butylphenyl)-3-heptadec-1-ynyl-4-methylpyrrol-1-ium-1-ylidene]azanide
CID 87818763
[2-(3-butylphenyl)-4-octyl-3-pentyl-5-(2-tetracos-4-ynylphenyl)pyrrol-1-ium-1-ylidene]azanide;nickel(2+);bis(pent-1-ene)
CID 87819322
[2-(2-octacos-3-ynylphenyl)-3-pentyl-5-(3-tricosylphenyl)pyrrol-1-ium-1-ylidene]azanide
CID 87822027

Frequently Asked Questions

What is the IUPAC name of [2-(3-butylphenyl)-5-(2-dodec-3-ynylphenyl)-3-henicos-1-ynyl-4-octylpyrrol-1-ium-1-ylidene]azanide?
The IUPAC name of [2-(3-butylphenyl)-5-(2-dodec-3-ynylphenyl)-3-henicos-1-ynyl-4-octylpyrrol-1-ium-1-ylidene]azanide (CID 87821827) is [2-(3-butylphenyl)-5-(2-dodec-3-ynylphenyl)-3-henicos-1-ynyl-4-octylpyrrol-1-ium-1-ylidene]azanide.
What is the SMILES notation for [2-(3-butylphenyl)-5-(2-dodec-3-ynylphenyl)-3-henicos-1-ynyl-4-octylpyrrol-1-ium-1-ylidene]azanide?
The canonical SMILES for [2-(3-butylphenyl)-5-(2-dodec-3-ynylphenyl)-3-henicos-1-ynyl-4-octylpyrrol-1-ium-1-ylidene]azanide is CCCCCCCCC#CCCc1ccccc1C1=C(CCCCCCCC)C(C#CCCCCCCCCCCCCCCCCCCC)=C(c2cccc(CCCC)c2)[N+]1=[N-].
What is the InChIKey of [2-(3-butylphenyl)-5-(2-dodec-3-ynylphenyl)-3-henicos-1-ynyl-4-octylpyrrol-1-ium-1-ylidene]azanide?
The InChIKey is YGZFXTSJWTYGLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C61H94N2/c1-5-9-13-16-19-21-23-24-25-26-27-28-29-30-31-33-35-38-40-51-58-59(52-41-37-18-15-11-7-3)61(63(62)60(58)56-49-44-46-54(53-56)45-12-8-4)57-50-43-42-48-55(57)47-39-36-34-32-22-20-17-14-10-6-2/h42-44,46,48-50,53H,5-33,35,37-39,41,45,47,52H2,1-4H3.
What are the key properties of [2-(3-butylphenyl)-5-(2-dodec-3-ynylphenyl)-3-henicos-1-ynyl-4-octylpyrrol-1-ium-1-ylidene]azanide?
[2-(3-butylphenyl)-5-(2-dodec-3-ynylphenyl)-3-henicos-1-ynyl-4-octylpyrrol-1-ium-1-ylidene]azanide has a molecular weight of 855.44 g/mol, XLogP of 19.68, 37 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3-butylphenyl)-5-(2-dodec-3-ynylphenyl)-3-henicos-1-ynyl-4-octylpyrrol-1-ium-1-ylidene]azanide is sourced from PubChem (CID 87821827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).